N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C22H17N5O2 — CID 7530707

IUPACN-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C\c1ccc(Nc2ccccc2)cc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H17N5O2/c28-21-19-9-5-4-8-18(19)20(25-27-21)22(29)26-23-14-15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-14,24H,(H,26,29)(H,27,28)/b23-14-
InChIKeyGRJHHOLHDSBZNY-UCQKPKSFSA-N
MW383.41 g/mol
LogP3.43
Rot. Bonds5

About N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 7530707) has the molecular formula C22H17N5O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID7530707
Molecular FormulaC22H17N5O2
Molecular Weight383.41 g/mol
Exact Mass383.14
IUPAC NameN-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESO=C(N/N=C\c1ccc(Nc2ccccc2)cc1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C22H17N5O2/c28-21-19-9-5-4-8-18(19)20(25-27-21)22(29)26-23-14-15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-14,24H,(H,26,29)(H,27,28)/b23-14-
InChIKeyGRJHHOLHDSBZNY-UCQKPKSFSA-N
XLogP3.43
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912856
N-[(Z)-(3-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177076
N-[(Z)-(2-methylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177065
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135594504
N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 55352669
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8929267
N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-indazole-3-carboxamide
CID 135740342
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912847
N-[(E)-(2,5-dimethyl-1H-pyrrol-3-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135739412
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992
N-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176921
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 7530707) is N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is O=C(N/N=C\c1ccc(Nc2ccccc2)cc1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is GRJHHOLHDSBZNY-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H17N5O2/c28-21-19-9-5-4-8-18(19)20(25-27-21)22(29)26-23-14-15-10-12-17(13-11-15)24-16-6-2-1-3-7-16/h1-14,24H,(H,26,29)(H,27,28)/b23-14-.
What are the key properties of N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-anilinophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 7530707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).